PUBCHEM-ZINC01997861

MMsINC code: MMs02840469

• Type: Neutral
• Formula: C₁₇H₂₃N₃O₃
• SMILES: OC(=O)C(NC(=O)C(N)Cc1c2c([nH]c1)cccc2)C(CC)C
• InChI: InChI=1/C17H23N3O3/c1-3-10(2)15(17(22)23)20-16(21)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9-10,13,15,19H,3,8,18H2,1-2H3,(H,20,21)(H,22,23)/t10-,13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=79.4487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.389 g/mol
• logS: -2.81555
• SlogP: 1.65317
• Reactive groups: 0

Topological Properties

• Globularity: 0.049062
• Sterimol/B1: 2.52467
• Sterimol/B2: 3.91432
• Sterimol/B3: 4.59506
• Sterimol/B4: 4.8704
• Sterimol/L: 18.1711

Surface and Volume Properties

• Accessible surface: 566.596
• Positive charged surface: 356.468
• Negative charged surface: 207.34
• Volume: 309.375
• Hydrophobic surface: 344.436
• Hydrophilic surface: 222.16

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1